Dinitrobenzonitrile

HCID 520718CAS 35213-00-4

基本情報

標準SMILES: N#Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIKey: ZYDGHQSJZAFMLU-UHFFFAOYSA-N
分子式: C7H3N3O4
平均分子量: 193.12 g/mol
単同位体質量: 193.01235558

名称と識別子

優先名称: Dinitrobenzonitrile
IUPAC: 2,6-dinitrobenzonitrile
英語名: 2,6-DINITROBENZONITRILE
分子式: C7H3N3O4
分子量: 193.12

名称と別名

35213-00-4DinitrobenzonitrileDTXSID80188714RefChem:920363DTXCID401112052,6-DinitrobenzonitrileBenzonitrile, 2,6-dinitro-MFCD000412462,6-dinitro-benzonitrile2,6-dinitrobenzenecarbonitrile26-Dinitrobenzonitrile2,6-dinitrobenznitrile

名称をさらに表示

2,6-DINITROBENZONITRILE, 98+%

2.6-Dinitrobenzonitril2,6 dinitrobenzonitrile2,6-dini trobenzonitrileSCHEMBL618153SCHEMBL4894100AKOS015891534FD70203AS-31213

データベース識別子

CAS: 35213-00-4
PubChem CID: 520718
DTXSID: DTXSID80188714
EC Number: 677-915-2
Nikkaji: J719.580J

物性

構造計算による物性

XLogP: 0.9
極性表面積: 115 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 274

物理化学的性質

融点: 147 · 147-149°C
沸点: 391.379 · 391.379±32.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.555 · 1.555±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
貯蔵温度: Store at room temperature
BRN: 2215516 · 2215516
InChI: InChI=1S/C7H3N3O4/c8-4-5-6(9(11)12)2-1-3-7(5)10(13)14/h1-3H
InChIKey: ZYDGHQSJZAFMLU-UHFFFAOYSA-N
SMILES: C(#N)C1=C([N+]([O-])=O)C=CC=C1[N+]([O-])=O
CAS データベース: 35213 · 35213-00-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.